期刊
SOLID STATE COMMUNICATIONS
卷 151, 期 14-15, 页码 1001-1003出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2011.04.027
关键词
Boron nitride nanotubes; Density functional theory; Semiconducting; Ferromagnetism
Density Functional Theory is used to investigate the effect of altering the B/N ratio and carbon doping on the electronic and magnetic structure of zigzag, (7, 0) and armchair (5, 5) boron nitride nanotubes. The calculations indicate that increasing the boron content relative to the nitrogen content significantly reduces the band gap to a value typical of a semiconductor. Calculations of carbon doped semiconducting BN tubes, which have more boron atoms than nitrogen atoms have a net spin and a difference in the density of states at the valence band between the spin up and spin down state. (C) 2011 Elsevier Ltd. All rights reserved.
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